2-aminopyridine, O+ state (ground) Sun Oct 17 14:38:40 2021 16 359 5 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 a 33 2, 0, 9, , -3, 1, 1, -1, , 0,,,,, a 11 1, 0,115, , -3, 1, 1, , , ,,,,, 10099 5.780374597486873E+003 1.00000000E+000 /A 20099 2.733504445746481E+003 1.00000000E+000 /B 30099 1.857675169055018E+003 1.00000000E+000 /C 299 -1.373926025641762E-004 1.00000000E+000 /-DJ 1199 -2.025691234435305E-004 1.00000000E+000 /-DJK 2099 -9.370063739047917E-004 1.00000000E+000 /-DK 40199 -4.580827771816244E-005 1.00000000E+000 /-dJ 41099 -3.655628943197371E-004 1.00000000E+000 /-dK 3099 6.052905491634447E-010 1.00000000E+000 /HK 110010000 3.585364769926379E+000 1.00000000E+000 /X.aa*3/2 110040000 1.504134345609409E+000 1.00000000E+000 /X(b-c)/4 110610000 0.000000000000000E+000 1.00000000E-037 /X.ab 220010000 -7.888241394252553E-002 1.00000000E+000 /X.aa*3/2 220040000 -1.158233639250600E+000 1.00000000E+000 /X(b-c)/4 220610000 2.920000000000000E+000 1.00000000E-037 /X.ab 220410000 0.000000000000000E+000 1.00000000E-037 /X.ac ! !------------------------------------------------------------------------------ ! .PAR file updated ! .LIN file has corrections to Ye+Bettens lines (split blends) ! ! chiab for N2 is from scaled b3lyp/6-311+g(2d,p) calculation which ! has same scaling factors for chicc of both nitrogens ! ! 6 lines rejected at 3sigma ! ! RMS ERROR= 0.93017 0.93017 ! 2-aminopyridine, O+ state (ground) Fri Sep 17 14:04:48 2021 16 359 5 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 a 33 2, 0, 9, , -3, 1, 1, -1, , 0,,,,, a 11 1, 0,115, , -3, 1, 1, , , ,,,,, 10099 5.780374597486873E+003 1.00000000E+000 /A 20099 2.733504445746481E+003 1.00000000E+000 /B 30099 1.857675169055018E+003 1.00000000E+000 /C 299 -1.373926025641762E-004 1.00000000E+000 /-DJ 1199 -2.025691234435305E-004 1.00000000E+000 /-DJK 2099 -9.370063739047915E-004 1.00000000E+000 /-DK 40199 -4.580827771816244E-005 1.00000000E+000 /-dJ 41099 -3.655628943197371E-004 1.00000000E+000 /-dK 3099 6.052905491634446E-010 1.00000000E+000 /HK 110010000 3.585364769926379E+000 1.00000000E+000 /X.aa*3/2 110040000 1.504134345609409E+000 1.00000000E+000 /X(b-c)/4 110610000 0.000000000000000E+000 1.00000000E-037 /X.ab 220010000 -7.888241394252553E-002 1.00000000E+000 /X.aa*3/2 220040000 -1.158233639250600E+000 1.00000000E+000 /X(b-c)/4 220610000 2.920000000000000E+000 1.00000000E-037 /X.ab 220410000 0.000000000000000E+000 1.00000000E-037 /X.ac ! !------------------------------------------------------------------------------